Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe

Ab initio prediction of the mechanical properties of alloys : The case of Ni/Mn-doped ferromagnetic Fe

Hu, Qing-Miao (author)

Johansson, Börje (author): Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori

Kwon, Se Kyun (author)

Vitos, Levente (author): Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori

(creator_code:org_t)

2015
2015
English.
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 91:22, s. 224203-

Related links:: http://arxiv.org/abs...; show more...; https://urn.kb.se/re...; https://doi.org/10.1...; https://urn.kb.se/re...; show less...

Abstract Subject headings

First-principles alloy theory, formulated within the exact muffin-tin orbitals method in combination with the coherent-potential approximation, is used to study the mechanical properties of ferromagnetic body-centered cubic (bcc) Fe1−xMx alloys (M=Mn or Ni, 0≤x≤0.1). We consider several physical parameters accessible from \emph{ab initio} calculations and their combinations in various phenomenological models to compare the effect of Mn and Ni on the properties of Fe. Alloying is found to slightly alter the lattice parameters and produce noticeable influence on elastic moduli. Both Mn and Ni decrease the surface energy and the unstable stacking fault energy associated with the {110} surface facet and the {110}⟨111⟩ slip system, respectively. Nickel is found to produce larger effect on the planar fault energies than Mn. The semi-empirical ductility criteria by Rice and Pugh consistently predict that Ni enhances the ductility of Fe but give contradictory results in the case of Mn doping. The origin of the discrepancy between the two criteria is discussed and an alternative measure of the ductile-brittle behavior based on the theoretical cleavage strength and single-crystal shear modulus G{110}⟨111⟩ is proposed.

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.